basic_info |
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Product_Name: | 4,5-DIDEMETHYLSIMMONDSIN |
CAS: | 135074-86-1 |
EnglishSynonyms: | 4,5-DIDEMETHYLSIMMONDSIN ; DIDEMETHYLSIMMONDSIN, 4,5- |
pro_mdlNumber: | MFCD11113797 |
pro_acceptors: | 10 |
pro_donors: | 7 |
pro_smile: | C1[C@H]([C@H]([C@@H](/C(=C/C#N)/[C@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O |
InChi: | InChI=1S/C14H21NO9/c15-2-1-5-7(3-6(17)10(19)9(5)18)23-14-13(22)12(21)11(20)8(4-16)24-14/h1,6-14,16-22H,3-4H2/b5-1+/t6-,7+,8-,9-,10-,11-,12+,13-,14-/m1/s1 |
InChiKey: | InChIKey=MRQYIJOEUFLPMV-KGWFRQTCSA-N |
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